REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2yx6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVAIPAEDD XXIKSNVSKH FGRSRYFVFV DIEGEDVKNV EVVEVPFEEH DATA SEQUENCE XXGDLPNFIK DHGAKIVLTY GIGRRAIEYF NSLGISVVTG VYGRISDVIK DATA SEQUENCE AFIGGKLKID YDWKEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 R N 2.810 123.353 120.500 0.071 0.000 2.346 2 R HA 0.841 5.181 4.340 0.000 0.000 0.311 2 R C -1.796 174.555 176.300 0.085 0.000 0.983 2 R CA -0.529 55.622 56.100 0.086 0.000 0.880 2 R CB 1.741 32.087 30.300 0.076 0.000 1.100 2 R HN 0.701 nan 8.270 nan 0.000 0.453 3 V N 3.253 123.213 119.914 0.075 0.000 2.604 3 V HA 0.661 4.781 4.120 0.000 0.000 0.305 3 V C -0.324 175.782 176.094 0.019 0.000 1.043 3 V CA -0.896 61.387 62.300 -0.029 0.000 0.888 3 V CB 1.666 33.361 31.823 -0.213 0.000 0.995 3 V HN 0.954 nan 8.190 nan 0.000 0.429 4 A N 5.524 128.327 122.820 -0.028 0.000 2.325 4 A HA 0.954 5.274 4.320 0.000 0.000 0.333 4 A C -0.770 176.767 177.584 -0.078 0.000 1.155 4 A CA -0.580 51.377 52.037 -0.133 0.000 0.814 4 A CB 0.857 19.800 19.000 -0.095 0.000 1.206 4 A HN 0.770 nan 8.150 nan 0.000 0.482 5 I N 2.755 123.292 120.570 -0.054 0.000 2.534 5 I HA 0.301 4.471 4.170 0.000 0.000 0.286 5 I C -2.605 173.440 176.117 -0.120 0.000 1.094 5 I CA -2.079 59.196 61.300 -0.043 0.000 1.055 5 I CB 2.569 40.498 38.000 -0.119 0.000 1.225 5 I HN 0.429 nan 8.210 nan 0.000 0.435 6 P HA 0.139 nan 4.420 nan 0.000 0.267 6 P C -0.655 176.372 177.300 -0.456 0.000 1.209 6 P CA 0.057 62.675 63.100 -0.802 0.000 0.763 6 P CB 1.152 32.539 31.700 -0.521 0.000 0.816 7 A N 3.100 125.642 122.820 -0.462 0.000 2.317 7 A HA 0.258 4.578 4.320 0.000 0.000 0.327 7 A C 1.364 178.848 177.584 -0.167 0.000 1.178 7 A CA -0.647 51.248 52.037 -0.237 0.000 0.817 7 A CB 0.569 19.465 19.000 -0.173 0.000 1.189 7 A HN 0.587 nan 8.150 nan 0.000 0.489 8 E N 0.674 120.793 120.200 -0.135 0.000 2.038 8 E HA -0.198 4.152 4.350 0.000 0.000 0.195 8 E C 0.102 176.658 176.600 -0.073 0.000 1.000 8 E CA 2.057 58.403 56.400 -0.090 0.000 0.803 8 E CB 0.101 29.746 29.700 -0.091 0.000 0.750 8 E HN 0.937 nan 8.360 nan 0.000 0.448 9 D N -0.915 119.372 120.400 -0.188 0.000 2.687 9 D HA 0.155 4.795 4.640 0.000 0.000 0.264 9 D C -0.565 175.286 176.300 -0.747 0.000 1.091 9 D CA -0.769 53.002 54.000 -0.382 0.000 1.123 9 D CB 0.595 41.245 40.800 -0.249 0.000 1.407 9 D HN -0.052 nan 8.370 nan 0.000 0.591 14 K N 1.622 121.989 120.400 -0.055 0.000 2.458 14 K HA 0.185 4.505 4.320 0.000 0.000 0.194 14 K C 0.902 177.461 176.600 -0.069 0.000 1.024 14 K CA 0.190 56.444 56.287 -0.055 0.000 1.108 14 K CB 0.338 32.808 32.500 -0.049 0.000 0.846 14 K HN 0.383 nan 8.250 nan 0.000 0.518 15 S N -0.261 115.388 115.700 -0.085 0.000 2.719 15 S HA 0.305 4.775 4.470 0.000 0.000 0.285 15 S C -0.201 174.345 174.600 -0.090 0.000 1.137 15 S CA -0.970 57.170 58.200 -0.099 0.000 1.012 15 S CB 0.868 63.988 63.200 -0.134 0.000 1.134 15 S HN 0.093 nan 8.310 nan 0.000 0.544 16 N N -0.694 117.949 118.700 -0.096 0.000 2.417 16 N HA 0.467 5.207 4.740 0.000 0.000 0.300 16 N C -1.174 174.272 175.510 -0.107 0.000 1.102 16 N CA -0.924 52.071 53.050 -0.091 0.000 0.886 16 N CB 1.562 39.998 38.487 -0.085 0.000 1.203 16 N HN 0.410 nan 8.380 nan 0.000 0.496 17 V N 1.919 121.774 119.914 -0.100 0.000 2.625 17 V HA -0.098 4.022 4.120 0.000 0.000 0.305 17 V C 0.752 176.780 176.094 -0.110 0.000 1.055 17 V CA 0.199 62.438 62.300 -0.100 0.000 1.209 17 V CB 0.067 31.853 31.823 -0.063 0.000 0.877 17 V HN 0.793 nan 8.190 nan 0.000 0.489 18 S N 4.697 120.322 115.700 -0.125 0.000 2.531 18 S HA 0.189 4.659 4.470 0.000 0.000 0.279 18 S C 0.905 175.464 174.600 -0.068 0.000 1.305 18 S CA -0.511 57.622 58.200 -0.111 0.000 1.058 18 S CB 0.823 63.934 63.200 -0.149 0.000 0.899 18 S HN 0.694 nan 8.310 nan 0.000 0.493 19 K N 1.721 122.053 120.400 -0.113 0.000 2.097 19 K HA -0.037 4.283 4.320 0.000 0.000 0.206 19 K C 0.345 176.851 176.600 -0.157 0.000 1.049 19 K CA 1.157 57.346 56.287 -0.163 0.000 0.933 19 K CB -0.173 32.108 32.500 -0.365 0.000 0.717 19 K HN 0.686 nan 8.250 nan 0.000 0.442 20 H N -0.450 118.683 119.070 0.105 0.000 2.708 20 H HA 0.124 4.680 4.556 0.000 0.000 0.320 20 H C -1.343 174.044 175.328 0.099 0.000 0.991 20 H CA -1.120 54.998 56.048 0.116 0.000 1.243 20 H CB 0.436 30.250 29.762 0.088 0.000 1.446 20 H HN 0.015 nan 8.280 nan 0.000 0.502 21 F N 2.595 122.601 119.950 0.094 0.000 2.504 21 F HA 0.370 4.897 4.527 0.000 0.000 0.369 21 F C 1.021 176.875 175.800 0.089 0.000 1.082 21 F CA 1.408 59.460 58.000 0.087 0.000 1.216 21 F CB 0.412 39.485 39.000 0.122 0.000 1.108 21 F HN 0.794 nan 8.300 nan 0.000 0.554 22 G N 5.824 114.486 108.800 -0.230 0.000 3.033 22 G HA2 -0.217 3.743 3.960 0.000 0.000 0.196 22 G HA3 -0.217 3.743 3.960 0.000 0.000 0.196 22 G C 1.052 175.780 174.900 -0.286 0.000 1.078 22 G CA -0.192 44.788 45.100 -0.200 0.000 0.805 22 G HN 0.578 nan 8.290 nan 0.000 0.472 23 R N 1.152 121.561 120.500 -0.151 0.000 2.297 23 R HA 0.325 4.665 4.340 0.000 0.000 0.197 23 R C 0.531 176.725 176.300 -0.177 0.000 0.943 23 R CA 0.632 56.649 56.100 -0.139 0.000 1.038 23 R CB 0.268 30.552 30.300 -0.027 0.000 0.957 23 R HN 0.370 nan 8.270 nan 0.000 0.484 24 S N 0.752 116.297 115.700 -0.258 0.000 2.564 24 S HA 0.147 4.617 4.470 0.000 0.000 0.278 24 S C 0.772 175.185 174.600 -0.313 0.000 1.333 24 S CA -0.374 57.638 58.200 -0.313 0.000 1.048 24 S CB 2.013 64.870 63.200 -0.572 0.000 0.900 24 S HN 0.254 nan 8.310 nan 0.000 0.505 25 R N 0.422 120.763 120.500 -0.266 0.000 2.282 25 R HA 0.183 4.523 4.340 0.000 0.000 0.195 25 R C -0.814 175.099 176.300 -0.645 0.000 0.909 25 R CA 0.457 56.308 56.100 -0.416 0.000 1.039 25 R CB 0.333 30.393 30.300 -0.400 0.000 1.015 25 R HN 0.678 nan 8.270 nan 0.000 0.513 26 Y N -1.196 118.963 120.300 -0.235 0.000 2.499 26 Y HA 0.411 4.961 4.550 0.000 0.000 0.347 26 Y C -0.783 174.866 175.900 -0.417 0.000 0.987 26 Y CA -0.965 57.028 58.100 -0.179 0.000 1.044 26 Y CB 1.598 39.975 38.460 -0.138 0.000 1.245 26 Y HN -0.228 nan 8.280 nan 0.000 0.461 27 F N 1.053 121.008 119.950 0.007 0.000 2.540 27 F HA 0.611 5.138 4.527 0.000 0.000 0.317 27 F C -0.654 174.984 175.800 -0.270 0.000 1.104 27 F CA -1.168 56.710 58.000 -0.203 0.000 0.913 27 F CB 1.747 40.528 39.000 -0.365 0.000 1.170 27 F HN 0.071 nan 8.300 nan 0.000 0.450 28 V N 4.295 124.112 119.914 -0.161 0.000 2.383 28 V HA 0.295 4.415 4.120 0.000 0.000 0.275 28 V C -0.620 175.332 176.094 -0.237 0.000 1.036 28 V CA -0.565 61.666 62.300 -0.116 0.000 0.889 28 V CB 0.708 32.483 31.823 -0.079 0.000 0.985 28 V HN 0.448 nan 8.190 nan 0.000 0.459 29 F N 4.584 124.583 119.950 0.082 0.000 2.436 29 F HA 0.668 5.195 4.527 -0.000 0.000 0.340 29 F C 0.135 175.954 175.800 0.032 0.000 1.113 29 F CA -0.741 57.290 58.000 0.053 0.000 1.022 29 F CB 2.032 41.059 39.000 0.046 0.000 1.128 29 F HN 0.370 nan 8.300 nan 0.000 0.466 30 V N 0.150 120.180 119.914 0.194 0.000 2.588 30 V HA 0.576 4.696 4.120 0.000 0.000 0.304 30 V C -0.977 175.181 176.094 0.106 0.000 1.042 30 V CA -0.722 61.644 62.300 0.110 0.000 0.877 30 V CB 1.876 33.728 31.823 0.050 0.000 0.996 30 V HN 0.662 nan 8.190 nan 0.000 0.425 31 D N 4.953 125.406 120.400 0.089 0.000 2.233 31 D HA 0.595 5.235 4.640 0.000 0.000 0.240 31 D C -0.763 175.582 176.300 0.075 0.000 1.074 31 D CA 0.034 54.080 54.000 0.076 0.000 0.838 31 D CB 2.584 43.418 40.800 0.058 0.000 1.124 31 D HN 0.589 nan 8.370 nan 0.000 0.475 32 I N 2.608 123.229 120.570 0.085 0.000 2.439 32 I HA 0.104 4.274 4.170 0.000 0.000 0.283 32 I C -0.366 175.793 176.117 0.070 0.000 1.023 32 I CA -0.565 60.790 61.300 0.091 0.000 1.100 32 I CB 1.694 39.785 38.000 0.150 0.000 1.238 32 I HN 0.006 nan 8.210 nan 0.000 0.445 33 E N 5.265 125.494 120.200 0.049 0.000 2.191 33 E HA 0.581 4.932 4.350 0.000 0.000 0.263 33 E C 0.526 177.141 176.600 0.024 0.000 0.881 33 E CA -0.164 56.256 56.400 0.033 0.000 0.757 33 E CB 2.043 31.759 29.700 0.026 0.000 1.147 33 E HN 0.808 nan 8.360 nan 0.000 0.414 34 G N 4.180 112.990 108.800 0.016 0.000 2.557 34 G HA2 -0.372 3.588 3.960 0.000 0.000 0.292 34 G HA3 -0.372 3.588 3.960 0.000 0.000 0.292 34 G C 0.536 175.437 174.900 0.001 0.000 1.162 34 G CA 0.534 45.637 45.100 0.005 0.000 0.964 34 G HN 0.544 nan 8.290 nan 0.000 0.541 35 E N 0.767 120.969 120.200 0.003 0.000 2.714 35 E HA 0.235 4.586 4.350 0.000 0.000 0.219 35 E C -0.808 175.802 176.600 0.016 0.000 0.979 35 E CA -0.131 56.270 56.400 0.001 0.000 1.092 35 E CB 0.301 29.996 29.700 -0.008 0.000 1.049 35 E HN 0.414 nan 8.360 nan 0.000 0.487 36 D N 0.564 120.977 120.400 0.022 0.000 2.163 36 D HA 0.079 4.719 4.640 0.000 0.000 0.248 36 D C -0.662 175.662 176.300 0.040 0.000 1.035 36 D CA -0.351 53.665 54.000 0.026 0.000 0.872 36 D CB 2.370 43.182 40.800 0.021 0.000 1.183 36 D HN -0.085 nan 8.370 nan 0.000 0.445 37 V N 3.847 123.785 119.914 0.040 0.000 2.299 37 V HA 0.058 4.178 4.120 0.000 0.000 0.255 37 V C 1.323 177.441 176.094 0.039 0.000 1.100 37 V CA -0.211 62.117 62.300 0.047 0.000 0.938 37 V CB 0.432 32.282 31.823 0.045 0.000 1.139 37 V HN 0.428 nan 8.190 nan 0.000 0.490 38 K N 4.610 125.034 120.400 0.040 0.000 2.211 38 K HA -0.049 4.272 4.320 0.000 0.000 0.204 38 K C 0.730 177.351 176.600 0.034 0.000 1.047 38 K CA 1.065 57.372 56.287 0.033 0.000 0.935 38 K CB 0.060 32.579 32.500 0.032 0.000 0.728 38 K HN 0.851 nan 8.250 nan 0.000 0.452 39 N N -1.337 117.389 118.700 0.043 0.000 3.322 39 N HA 0.089 4.830 4.740 0.000 0.000 0.233 39 N C -1.973 173.574 175.510 0.062 0.000 1.399 39 N CA -0.297 52.782 53.050 0.047 0.000 0.894 39 N CB 1.672 40.186 38.487 0.046 0.000 1.440 39 N HN -0.187 nan 8.380 nan 0.000 0.503 40 V N -0.981 118.973 119.914 0.067 0.000 2.969 40 V HA 0.787 4.907 4.120 0.000 0.000 0.304 40 V C -1.360 174.792 176.094 0.096 0.000 1.192 40 V CA -0.688 61.662 62.300 0.083 0.000 0.962 40 V CB 1.491 33.347 31.823 0.056 0.000 1.045 40 V HN 0.861 nan 8.190 nan 0.000 0.428 41 E N 3.143 123.428 120.200 0.143 0.000 2.366 41 E HA 0.755 5.105 4.350 0.000 0.000 0.278 41 E C -1.243 175.475 176.600 0.197 0.000 0.923 41 E CA -1.120 55.373 56.400 0.155 0.000 0.761 41 E CB 2.649 32.447 29.700 0.164 0.000 1.231 41 E HN 1.615 nan 8.360 nan 0.000 0.443 42 V N 0.066 120.081 119.914 0.168 0.000 2.435 42 V HA 0.739 4.859 4.120 0.000 0.000 0.290 42 V C -0.297 175.953 176.094 0.260 0.000 1.030 42 V CA -0.712 61.700 62.300 0.187 0.000 0.881 42 V CB 1.163 33.056 31.823 0.117 0.000 0.983 42 V HN 0.571 nan 8.190 nan 0.000 0.445 43 V N 3.830 123.943 119.914 0.332 0.000 2.604 43 V HA 0.608 4.728 4.120 0.000 0.000 0.305 43 V C -0.198 176.092 176.094 0.327 0.000 1.043 43 V CA -0.401 62.107 62.300 0.347 0.000 0.888 43 V CB 1.746 33.778 31.823 0.348 0.000 0.995 43 V HN 1.176 nan 8.190 nan 0.000 0.429 44 E N 3.787 124.102 120.200 0.192 0.000 2.283 44 E HA 0.507 4.857 4.350 0.000 0.000 0.278 44 E C -0.542 175.983 176.600 -0.125 0.000 1.027 44 E CA -0.617 55.704 56.400 -0.132 0.000 0.843 44 E CB 1.823 31.406 29.700 -0.196 0.000 1.062 44 E HN 0.871 nan 8.360 nan 0.000 0.401 45 V N 2.975 122.684 119.914 -0.340 0.000 2.498 45 V HA 0.452 4.573 4.120 0.000 0.000 0.279 45 V C -2.286 173.646 176.094 -0.270 0.000 1.048 45 V CA -1.934 60.099 62.300 -0.446 0.000 0.967 45 V CB 0.610 32.041 31.823 -0.653 0.000 0.988 45 V HN 0.636 nan 8.190 nan 0.000 0.473 46 P HA -0.050 nan 4.420 nan 0.000 0.269 46 P C 0.451 177.717 177.300 -0.057 0.000 1.205 46 P CA 0.197 63.263 63.100 -0.056 0.000 0.780 46 P CB 0.353 32.044 31.700 -0.015 0.000 0.858 47 F N 1.126 121.011 119.950 -0.108 0.000 2.095 47 F HA -0.128 4.399 4.527 0.000 0.000 0.298 47 F C 1.148 176.891 175.800 -0.095 0.000 1.104 47 F CA 1.495 59.434 58.000 -0.102 0.000 1.232 47 F CB 0.023 38.983 39.000 -0.067 0.000 0.987 47 F HN 0.190 nan 8.300 nan 0.000 0.475 48 E N 2.353 122.438 120.200 -0.192 0.000 1.963 48 E HA 0.102 4.452 4.350 0.000 0.000 0.274 48 E C -1.111 175.349 176.600 -0.234 0.000 1.061 48 E CA -0.075 56.127 56.400 -0.329 0.000 0.847 48 E CB 0.098 29.743 29.700 -0.093 0.000 1.083 48 E HN 0.336 nan 8.360 nan 0.000 0.402 49 E N 3.870 123.880 120.200 -0.316 0.000 2.207 49 E HA 0.376 4.727 4.350 0.000 0.000 0.250 49 E C -0.299 176.157 176.600 -0.240 0.000 0.890 49 E CA -0.622 55.625 56.400 -0.255 0.000 0.749 49 E CB 1.319 30.830 29.700 -0.315 0.000 1.193 49 E HN 0.408 nan 8.360 nan 0.000 0.423 54 D N 1.290 121.527 120.400 -0.272 0.000 2.569 54 D HA -0.228 4.412 4.640 0.000 0.000 0.191 54 D C 2.526 178.751 176.300 -0.125 0.000 1.042 54 D CA 1.696 55.597 54.000 -0.164 0.000 0.873 54 D CB -0.439 40.280 40.800 -0.135 0.000 0.946 54 D HN 0.325 nan 8.370 nan 0.000 0.467 55 L N 0.510 121.646 121.223 -0.143 0.000 2.017 55 L HA -0.148 4.192 4.340 0.000 0.000 0.208 55 L C -0.383 176.501 176.870 0.024 0.000 1.073 55 L CA 1.330 56.121 54.840 -0.082 0.000 0.745 55 L CB -1.438 40.552 42.059 -0.115 0.000 0.894 55 L HN 0.080 nan 8.230 nan 0.000 0.432 56 P HA -0.174 nan 4.420 nan 0.000 0.215 56 P C 0.923 178.194 177.300 -0.048 0.000 1.157 56 P CA 1.628 64.458 63.100 -0.451 0.000 0.874 56 P CB -0.089 31.134 31.700 -0.794 0.000 0.790 57 N N -1.713 116.945 118.700 -0.070 0.000 2.166 57 N HA -0.162 4.578 4.740 0.000 0.000 0.186 57 N C 1.459 177.028 175.510 0.099 0.000 1.019 57 N CA 0.682 53.739 53.050 0.011 0.000 0.856 57 N CB -0.815 37.653 38.487 -0.031 0.000 0.993 57 N HN 0.083 nan 8.380 nan 0.000 0.426 58 F N 1.199 121.139 119.950 -0.017 0.000 2.126 58 F HA -0.127 4.401 4.527 0.000 0.000 0.299 58 F C 1.744 177.632 175.800 0.146 0.000 1.096 58 F CA 1.210 59.238 58.000 0.048 0.000 1.255 58 F CB -0.141 38.839 39.000 -0.034 0.000 0.997 58 F HN -0.038 nan 8.300 nan 0.000 0.479 59 I N 0.435 121.128 120.570 0.205 0.000 2.202 59 I HA -0.252 3.918 4.170 0.000 0.000 0.242 59 I C 2.570 178.772 176.117 0.142 0.000 1.091 59 I CA 1.148 62.583 61.300 0.224 0.000 1.368 59 I CB -0.611 37.631 38.000 0.403 0.000 1.058 59 I HN 0.017 nan 8.210 nan 0.000 0.410 60 K N 0.839 121.326 120.400 0.145 0.000 2.032 60 K HA -0.286 4.034 4.320 0.000 0.000 0.209 60 K C 1.780 178.356 176.600 -0.040 0.000 1.048 60 K CA 2.199 58.528 56.287 0.070 0.000 0.927 60 K CB -0.571 31.977 32.500 0.080 0.000 0.712 60 K HN 0.245 nan 8.250 nan 0.000 0.441 61 D N -0.182 120.171 120.400 -0.077 0.000 2.172 61 D HA -0.191 4.449 4.640 0.000 0.000 0.196 61 D C 1.142 177.207 176.300 -0.392 0.000 0.999 61 D CA 1.514 55.395 54.000 -0.199 0.000 0.856 61 D CB -0.043 40.648 40.800 -0.183 0.000 0.934 61 D HN 0.378 nan 8.370 nan 0.000 0.453 62 H N -1.972 116.827 119.070 -0.452 0.000 2.526 62 H HA 0.375 4.931 4.556 0.000 0.000 0.274 62 H C 1.407 176.426 175.328 -0.514 0.000 0.999 62 H CA 0.639 56.284 56.048 -0.671 0.000 1.157 62 H CB 0.633 29.598 29.762 -1.329 0.000 1.407 62 H HN 0.225 nan 8.280 nan 0.000 0.568 63 G N -0.092 108.587 108.800 -0.201 0.000 2.159 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 63 G C 0.459 175.340 174.900 -0.032 0.000 0.977 63 G CA 0.159 45.190 45.100 -0.114 0.000 0.652 63 G HN 0.667 nan 8.290 nan 0.000 0.531 64 A N -0.373 122.468 122.820 0.035 0.000 2.363 64 A HA 0.724 5.045 4.320 0.000 0.000 0.270 64 A C 1.209 178.835 177.584 0.069 0.000 1.121 64 A CA 0.346 52.459 52.037 0.126 0.000 0.800 64 A CB 0.567 19.761 19.000 0.324 0.000 1.052 64 A HN 0.116 nan 8.150 nan 0.000 0.493 65 K N 0.857 121.281 120.400 0.040 0.000 2.367 65 K HA 0.323 4.643 4.320 0.000 0.000 0.195 65 K C -0.572 176.011 176.600 -0.028 0.000 1.060 65 K CA 0.581 56.879 56.287 0.018 0.000 1.022 65 K CB 0.228 32.746 32.500 0.030 0.000 0.894 65 K HN 0.669 nan 8.250 nan 0.000 0.540 66 I N 0.305 120.841 120.570 -0.057 0.000 2.686 66 I HA 0.193 4.363 4.170 0.000 0.000 0.295 66 I C -1.095 174.896 176.117 -0.209 0.000 1.114 66 I CA -0.922 60.300 61.300 -0.130 0.000 1.038 66 I CB 2.582 40.538 38.000 -0.073 0.000 1.238 66 I HN -0.385 nan 8.210 nan 0.000 0.420 67 V N 6.344 126.075 119.914 -0.305 0.000 2.487 67 V HA 0.496 4.616 4.120 0.000 0.000 0.298 67 V C -0.447 175.497 176.094 -0.251 0.000 1.028 67 V CA -0.672 61.452 62.300 -0.293 0.000 0.860 67 V CB 1.747 33.278 31.823 -0.486 0.000 0.991 67 V HN 0.409 nan 8.190 nan 0.000 0.427 68 L N 5.282 126.384 121.223 -0.201 0.000 2.280 68 L HA 0.715 5.055 4.340 0.000 0.000 0.287 68 L C 0.386 177.191 176.870 -0.108 0.000 1.023 68 L CA -0.121 54.607 54.840 -0.186 0.000 0.819 68 L CB 1.667 43.583 42.059 -0.238 0.000 1.212 68 L HN 0.870 nan 8.230 nan 0.000 0.420 69 T N -1.931 112.550 114.554 -0.122 0.000 2.907 69 T HA 0.354 4.704 4.350 0.000 0.000 0.290 69 T C 0.255 174.863 174.700 -0.153 0.000 1.066 69 T CA -0.506 61.545 62.100 -0.082 0.000 1.012 69 T CB 2.022 70.841 68.868 -0.082 0.000 1.184 69 T HN 0.391 nan 8.240 nan 0.000 0.522 70 Y N 1.726 121.874 120.300 -0.253 0.000 2.226 70 Y HA 0.550 5.101 4.550 0.000 0.000 0.281 70 Y C 1.147 176.602 175.900 -0.742 0.000 1.107 70 Y CA 1.128 59.013 58.100 -0.359 0.000 1.109 70 Y CB -0.506 37.840 38.460 -0.190 0.000 1.047 70 Y HN 0.973 nan 8.280 nan 0.000 0.494 71 G N 0.742 109.196 108.800 -0.577 0.000 2.420 71 G HA2 0.558 4.518 3.960 0.000 0.000 0.331 71 G HA3 0.558 4.518 3.960 0.000 0.000 0.331 71 G C -1.801 172.916 174.900 -0.305 0.000 1.168 71 G CA -0.507 44.130 45.100 -0.771 0.000 0.936 71 G HN 0.388 nan 8.290 nan 0.000 0.479 72 I N 0.307 120.736 120.570 -0.234 0.000 2.842 72 I HA 0.561 4.731 4.170 0.000 0.000 0.297 72 I C 0.348 176.581 176.117 0.194 0.000 1.380 72 I CA -0.882 60.446 61.300 0.046 0.000 1.018 72 I CB 1.896 39.818 38.000 -0.130 0.000 1.311 72 I HN 0.769 nan 8.210 nan 0.000 0.439 73 G N 4.506 113.437 108.800 0.217 0.000 2.503 73 G HA2 0.234 4.194 3.960 0.000 0.000 0.257 73 G HA3 0.234 4.194 3.960 0.000 0.000 0.257 73 G C 0.753 175.755 174.900 0.169 0.000 1.214 73 G CA -0.398 44.828 45.100 0.211 0.000 0.839 73 G HN 0.896 nan 8.290 nan 0.000 0.559 74 R N 0.667 121.257 120.500 0.150 0.000 2.152 74 R HA -0.089 4.251 4.340 0.000 0.000 0.232 74 R C 2.089 178.444 176.300 0.091 0.000 1.117 74 R CA 1.095 57.264 56.100 0.114 0.000 0.981 74 R CB -0.197 30.154 30.300 0.085 0.000 0.870 74 R HN 0.517 nan 8.270 nan 0.000 0.451 75 R N 1.326 121.887 120.500 0.102 0.000 2.081 75 R HA 0.012 4.352 4.340 0.000 0.000 0.235 75 R C 2.134 178.536 176.300 0.170 0.000 1.131 75 R CA 1.523 57.683 56.100 0.099 0.000 0.960 75 R CB -1.056 29.328 30.300 0.140 0.000 0.856 75 R HN 0.331 nan 8.270 nan 0.000 0.436 76 A N 1.941 124.869 122.820 0.180 0.000 1.898 76 A HA -0.002 4.318 4.320 0.000 0.000 0.216 76 A C 2.477 180.112 177.584 0.086 0.000 1.181 76 A CA 1.103 53.212 52.037 0.120 0.000 0.620 76 A CB -0.484 18.563 19.000 0.078 0.000 0.819 76 A HN 0.227 nan 8.150 nan 0.000 0.442 77 I N -0.210 120.438 120.570 0.129 0.000 2.151 77 I HA -0.325 3.845 4.170 0.000 0.000 0.243 77 I C 2.511 178.720 176.117 0.153 0.000 1.080 77 I CA 1.893 63.296 61.300 0.172 0.000 1.339 77 I CB -0.533 37.537 38.000 0.117 0.000 1.039 77 I HN 0.433 nan 8.210 nan 0.000 0.409 78 E N 0.002 120.247 120.200 0.074 0.000 2.038 78 E HA -0.256 4.094 4.350 0.000 0.000 0.195 78 E C 2.225 178.828 176.600 0.004 0.000 1.000 78 E CA 1.701 58.102 56.400 0.002 0.000 0.803 78 E CB -0.287 29.355 29.700 -0.097 0.000 0.750 78 E HN 0.496 nan 8.360 nan 0.000 0.448 79 Y N -0.241 120.047 120.300 -0.019 0.000 2.165 79 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 79 Y C 2.113 177.990 175.900 -0.038 0.000 1.155 79 Y CA 1.203 59.262 58.100 -0.069 0.000 1.164 79 Y CB -0.214 38.144 38.460 -0.170 0.000 0.978 79 Y HN 0.049 nan 8.280 nan 0.000 0.513 80 F N 0.168 120.221 119.950 0.173 0.000 2.102 80 F HA -0.298 4.229 4.527 0.000 0.000 0.298 80 F C 2.129 177.967 175.800 0.063 0.000 1.105 80 F CA 1.061 59.113 58.000 0.086 0.000 1.239 80 F CB -0.316 38.694 39.000 0.017 0.000 0.991 80 F HN 0.079 nan 8.300 nan 0.000 0.474 81 N N 0.056 118.912 118.700 0.260 0.000 2.166 81 N HA -0.169 4.571 4.740 0.000 0.000 0.186 81 N C 1.995 177.570 175.510 0.109 0.000 1.019 81 N CA 1.621 54.758 53.050 0.145 0.000 0.856 81 N CB -0.778 37.767 38.487 0.098 0.000 0.993 81 N HN 0.264 nan 8.380 nan 0.000 0.426 82 S N 0.278 116.037 115.700 0.099 0.000 2.419 82 S HA -0.022 4.448 4.470 0.000 0.000 0.233 82 S C 1.691 176.347 174.600 0.095 0.000 1.016 82 S CA 0.592 58.836 58.200 0.072 0.000 0.974 82 S CB -0.478 62.749 63.200 0.046 0.000 0.786 82 S HN 0.276 nan 8.310 nan 0.000 0.492 83 L N 1.160 122.465 121.223 0.136 0.000 2.612 83 L HA 0.332 4.673 4.340 0.000 0.000 0.230 83 L C 1.723 178.660 176.870 0.112 0.000 1.140 83 L CA 0.258 55.175 54.840 0.129 0.000 0.896 83 L CB -0.769 41.389 42.059 0.165 0.000 1.065 83 L HN 0.577 nan 8.230 nan 0.000 0.447 84 G N 1.052 109.913 108.800 0.101 0.000 2.143 84 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 84 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 84 G C 0.039 174.986 174.900 0.079 0.000 0.991 84 G CA -0.049 45.096 45.100 0.076 0.000 0.689 84 G HN 0.321 nan 8.290 nan 0.000 0.522 85 I N 1.308 121.948 120.570 0.116 0.000 2.377 85 I HA 0.471 4.641 4.170 0.000 0.000 0.293 85 I C 0.487 176.603 176.117 -0.002 0.000 0.987 85 I CA -0.584 60.754 61.300 0.063 0.000 1.185 85 I CB 1.932 40.000 38.000 0.114 0.000 1.341 85 I HN 0.073 nan 8.210 nan 0.000 0.455 86 S N 4.548 120.210 115.700 -0.064 0.000 2.617 86 S HA 0.686 5.156 4.470 0.000 0.000 0.283 86 S C -0.454 174.044 174.600 -0.169 0.000 1.189 86 S CA -0.663 57.499 58.200 -0.064 0.000 1.036 86 S CB 1.938 65.129 63.200 -0.015 0.000 1.014 86 S HN 0.309 nan 8.310 nan 0.000 0.522 87 V N 2.357 122.191 119.914 -0.132 0.000 2.638 87 V HA 0.484 4.604 4.120 0.000 0.000 0.306 87 V C -0.739 175.295 176.094 -0.100 0.000 1.052 87 V CA -0.722 61.463 62.300 -0.192 0.000 0.885 87 V CB 1.907 33.625 31.823 -0.176 0.000 0.999 87 V HN 0.665 nan 8.190 nan 0.000 0.424 88 V N 3.613 123.455 119.914 -0.120 0.000 2.417 88 V HA 0.641 4.762 4.120 0.000 0.000 0.291 88 V C 0.416 176.430 176.094 -0.133 0.000 1.024 88 V CA -0.335 61.923 62.300 -0.071 0.000 0.861 88 V CB 1.927 33.730 31.823 -0.034 0.000 0.985 88 V HN 1.059 nan 8.190 nan 0.000 0.436 89 T N 0.413 114.892 114.554 -0.124 0.000 2.948 89 T HA 0.675 5.025 4.350 0.000 0.000 0.285 89 T C 1.022 175.501 174.700 -0.369 0.000 1.019 89 T CA 0.101 61.991 62.100 -0.349 0.000 1.013 89 T CB 1.610 70.319 68.868 -0.264 0.000 1.117 89 T HN 1.784 nan 8.240 nan 0.000 0.533 90 G N -0.067 108.211 108.800 -0.870 0.000 2.168 90 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 90 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 90 G C 0.103 175.063 174.900 0.100 0.000 0.977 90 G CA 0.071 44.914 45.100 -0.429 0.000 0.659 90 G HN 1.134 nan 8.290 nan 0.000 0.533 91 V N 0.996 120.928 119.914 0.031 0.000 2.572 91 V HA 0.583 4.703 4.120 0.000 0.000 0.291 91 V C 0.291 176.503 176.094 0.197 0.000 1.039 91 V CA 0.494 62.816 62.300 0.036 0.000 1.055 91 V CB 0.157 31.937 31.823 -0.073 0.000 0.969 91 V HN 0.742 nan 8.190 nan 0.000 0.482 92 Y N 1.772 122.082 120.300 0.016 0.000 2.638 92 Y HA 0.925 5.476 4.550 0.000 0.000 0.335 92 Y C 0.041 175.884 175.900 -0.095 0.000 1.155 92 Y CA -0.525 57.520 58.100 -0.092 0.000 1.046 92 Y CB 1.428 39.770 38.460 -0.196 0.000 1.303 92 Y HN 1.186 nan 8.280 nan 0.000 0.460 93 G N 1.087 109.930 108.800 0.072 0.000 2.483 93 G HA2 -0.042 3.918 3.960 0.000 0.000 0.521 93 G HA3 -0.042 3.918 3.960 0.000 0.000 0.521 93 G C -1.458 173.412 174.900 -0.051 0.000 1.278 93 G CA -0.684 44.420 45.100 0.007 0.000 0.965 93 G HN 1.026 nan 8.290 nan 0.000 0.504 94 R N 0.002 120.472 120.500 -0.051 0.000 2.401 94 R HA 0.471 4.811 4.340 0.000 0.000 0.299 94 R C 1.861 178.121 176.300 -0.067 0.000 1.064 94 R CA -0.005 56.061 56.100 -0.057 0.000 1.000 94 R CB 0.014 30.288 30.300 -0.044 0.000 0.973 94 R HN 0.454 nan 8.270 nan 0.000 0.438 95 I N 2.672 123.200 120.570 -0.071 0.000 2.248 95 I HA -0.372 3.799 4.170 0.000 0.000 0.248 95 I C 2.243 178.327 176.117 -0.054 0.000 1.107 95 I CA 1.810 63.067 61.300 -0.073 0.000 1.373 95 I CB -0.431 37.520 38.000 -0.081 0.000 1.055 95 I HN 0.817 nan 8.210 nan 0.000 0.418 96 S N 0.570 116.244 115.700 -0.043 0.000 2.370 96 S HA -0.243 4.227 4.470 0.000 0.000 0.226 96 S C 1.690 176.276 174.600 -0.023 0.000 1.033 96 S CA 1.619 59.803 58.200 -0.027 0.000 1.011 96 S CB -0.488 62.698 63.200 -0.023 0.000 0.852 96 S HN 0.383 nan 8.310 nan 0.000 0.457 97 D N 1.453 121.832 120.400 -0.034 0.000 2.084 97 D HA -0.025 4.615 4.640 0.000 0.000 0.194 97 D C 2.230 178.508 176.300 -0.037 0.000 0.990 97 D CA 1.253 55.231 54.000 -0.036 0.000 0.826 97 D CB -0.764 40.006 40.800 -0.050 0.000 0.971 97 D HN 0.321 nan 8.370 nan 0.000 0.453 98 V N 1.301 121.179 119.914 -0.059 0.000 2.380 98 V HA -0.251 3.869 4.120 0.000 0.000 0.251 98 V C 2.519 178.617 176.094 0.006 0.000 1.063 98 V CA 1.193 63.457 62.300 -0.060 0.000 1.055 98 V CB -0.381 31.383 31.823 -0.098 0.000 0.657 98 V HN 0.190 nan 8.190 nan 0.000 0.455 99 I N -0.728 119.846 120.570 0.006 0.000 2.226 99 I HA -0.246 3.924 4.170 0.000 0.000 0.245 99 I C 2.552 178.729 176.117 0.100 0.000 1.100 99 I CA 1.456 62.794 61.300 0.063 0.000 1.374 99 I CB -0.268 37.751 38.000 0.032 0.000 1.057 99 I HN 0.196 nan 8.210 nan 0.000 0.413 100 K N 0.881 121.309 120.400 0.047 0.000 2.057 100 K HA -0.089 4.231 4.320 0.000 0.000 0.207 100 K C 2.098 178.720 176.600 0.036 0.000 1.049 100 K CA 1.579 57.887 56.287 0.035 0.000 0.931 100 K CB -0.584 31.922 32.500 0.010 0.000 0.714 100 K HN 0.324 nan 8.250 nan 0.000 0.440 101 A N -0.303 122.538 122.820 0.034 0.000 1.930 101 A HA -0.130 4.190 4.320 0.000 0.000 0.217 101 A C 2.109 179.731 177.584 0.063 0.000 1.175 101 A CA 1.242 53.293 52.037 0.024 0.000 0.627 101 A CB -0.669 18.327 19.000 -0.007 0.000 0.815 101 A HN 0.357 nan 8.150 nan 0.000 0.443 102 F N 0.555 120.479 119.950 -0.044 0.000 2.084 102 F HA -0.080 4.447 4.527 0.000 0.000 0.296 102 F C 1.858 177.645 175.800 -0.023 0.000 1.111 102 F CA 1.583 59.562 58.000 -0.035 0.000 1.224 102 F CB -0.382 38.597 39.000 -0.035 0.000 0.991 102 F HN 0.140 nan 8.300 nan 0.000 0.471 103 I N 0.376 120.939 120.570 -0.011 0.000 2.361 103 I HA -0.206 3.964 4.170 0.000 0.000 0.251 103 I C 2.461 178.488 176.117 -0.149 0.000 1.133 103 I CA 1.598 62.813 61.300 -0.142 0.000 1.413 103 I CB -0.948 37.055 38.000 0.005 0.000 1.073 103 I HN 0.332 nan 8.210 nan 0.000 0.424 104 G N -0.502 108.245 108.800 -0.089 0.000 2.985 104 G HA2 0.240 4.200 3.960 0.000 0.000 0.209 104 G HA3 0.240 4.200 3.960 0.000 0.000 0.209 104 G C 1.219 176.068 174.900 -0.086 0.000 1.165 104 G CA 0.353 45.411 45.100 -0.070 0.000 0.776 104 G HN 0.534 nan 8.290 nan 0.000 0.541 105 G N 1.066 109.785 108.800 -0.135 0.000 2.298 105 G HA2 -0.225 3.736 3.960 0.000 0.000 0.287 105 G HA3 -0.225 3.736 3.960 0.000 0.000 0.287 105 G C 0.231 175.099 174.900 -0.053 0.000 1.075 105 G CA 0.478 45.505 45.100 -0.122 0.000 0.960 105 G HN 1.070 nan 8.290 nan 0.000 0.502 106 K N -0.283 120.099 120.400 -0.030 0.000 3.306 106 K HA 0.451 4.771 4.320 0.000 0.000 0.169 106 K C 0.035 176.632 176.600 -0.006 0.000 1.110 106 K CA -1.026 55.256 56.287 -0.008 0.000 0.783 106 K CB 0.442 32.937 32.500 -0.009 0.000 0.958 106 K HN 0.220 nan 8.250 nan 0.000 0.581 107 L N 3.175 124.402 121.223 0.007 0.000 2.410 107 L HA 0.147 4.487 4.340 0.000 0.000 0.273 107 L C 0.557 177.390 176.870 -0.062 0.000 1.144 107 L CA -0.329 54.501 54.840 -0.015 0.000 0.863 107 L CB 0.518 42.594 42.059 0.028 0.000 1.140 107 L HN 0.381 nan 8.230 nan 0.000 0.463 108 K N 5.539 125.852 120.400 -0.146 0.000 2.349 108 K HA 0.341 4.661 4.320 0.000 0.000 0.289 108 K C -0.632 175.837 176.600 -0.219 0.000 1.064 108 K CA 0.117 56.296 56.287 -0.180 0.000 0.947 108 K CB 0.959 33.293 32.500 -0.276 0.000 1.007 108 K HN 0.458 nan 8.250 nan 0.000 0.478 109 I N 2.512 122.993 120.570 -0.148 0.000 2.406 109 I HA 0.043 4.213 4.170 0.000 0.000 0.290 109 I C -0.088 175.930 176.117 -0.164 0.000 0.999 109 I CA -0.731 60.476 61.300 -0.155 0.000 1.124 109 I CB 1.824 39.684 38.000 -0.233 0.000 1.289 109 I HN 0.589 nan 8.210 nan 0.000 0.441 110 D N 6.461 127.003 120.400 0.236 0.000 2.416 110 D HA 0.025 4.665 4.640 0.000 0.000 0.240 110 D C 0.819 177.224 176.300 0.174 0.000 1.250 110 D CA -0.008 54.109 54.000 0.194 0.000 0.967 110 D CB 0.395 41.419 40.800 0.373 0.000 1.059 110 D HN 0.294 nan 8.370 nan 0.000 0.512 111 Y N 1.138 121.577 120.300 0.231 0.000 2.298 111 Y HA -0.157 4.393 4.550 -0.000 0.000 0.287 111 Y C 1.575 177.492 175.900 0.029 0.000 1.164 111 Y CA 0.849 59.036 58.100 0.144 0.000 1.229 111 Y CB 0.040 38.550 38.460 0.084 0.000 0.977 111 Y HN 0.362 nan 8.280 nan 0.000 0.538 112 D N -0.749 119.747 120.400 0.159 0.000 2.525 112 D HA -0.032 4.608 4.640 0.000 0.000 0.229 112 D C 1.596 177.889 176.300 -0.013 0.000 1.202 112 D CA -0.084 53.924 54.000 0.014 0.000 0.828 112 D CB -0.743 40.088 40.800 0.052 0.000 1.008 112 D HN 0.591 nan 8.370 nan 0.000 0.493 113 W N 1.063 122.337 121.300 -0.042 0.000 2.363 113 W HA -0.094 4.566 4.660 -0.000 0.000 0.296 113 W C 1.289 177.743 176.519 -0.109 0.000 1.212 113 W CA 0.169 57.415 57.345 -0.165 0.000 1.260 113 W CB -0.524 28.559 29.460 -0.629 0.000 1.131 113 W HN -0.174 nan 8.180 nan 0.000 0.530 114 K N 1.176 120.963 120.400 -1.022 0.000 2.032 114 K HA -0.240 4.080 4.320 0.000 0.000 0.218 114 K C 0.164 176.584 176.600 -0.299 0.000 1.054 114 K CA 1.770 57.451 56.287 -1.010 0.000 0.941 114 K CB -0.465 31.480 32.500 -0.924 0.000 0.720 114 K HN 0.089 nan 8.250 nan 0.000 0.449 115 E N 0.821 120.911 120.200 -0.183 0.000 2.183 115 E HA 0.265 4.615 4.350 0.000 0.000 0.250 115 E C -1.210 175.395 176.600 0.010 0.000 0.901 115 E CA -0.198 56.177 56.400 -0.043 0.000 0.741 115 E CB 0.722 30.397 29.700 -0.043 0.000 1.182 115 E HN -0.001 nan 8.360 nan 0.000 0.425 116 K N 0.000 120.451 120.400 0.085 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.356 56.287 0.115 0.000 0.838 116 K CB 0.000 32.595 32.500 0.158 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543